3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C19H25N5OS2 — CID 56996504

IUPAC3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCc2ccccc2)o1
InChIInChI=1S/C19H25N5OS2/c1-24(2)13-16-8-9-17(25-16)14-26-11-10-20-18-19(23-27-22-18)21-12-15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUVEBSYDXRPFDKB-UHFFFAOYSA-N
MW403.58 g/mol
LogP4.15
Rot. Bonds11

About 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 56996504) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID56996504
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC Name3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCc2ccccc2)o1
InChIInChI=1S/C19H25N5OS2/c1-24(2)13-16-8-9-17(25-16)14-26-11-10-20-18-19(23-27-22-18)21-12-15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUVEBSYDXRPFDKB-UHFFFAOYSA-N
XLogP4.15
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 56996504) is 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nsnc2NCc2ccccc2)o1.
What is the InChIKey of 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is UVEBSYDXRPFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS2/c1-24(2)13-16-8-9-17(25-16)14-26-11-10-20-18-19(23-27-22-18)21-12-15-6-4-3-5-7-15/h3-9H,10-14H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 403.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 56996504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).